N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C23H22F4N8O3S — CID 134455310

IUPACN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCN(c1cc(-c2cncn2C)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C23H22F4N8O3S/c1-34-10-28-9-16(34)11-4-5-13(15(6-11)35(2)39(3,37)38)29-14-7-17(31-22(36)12-8-23(12,26)27)30-20-18(14)32-21(33-20)19(24)25/h4-7,9-10,12,19H,8H2,1-3H3,(H3,29,30,31,32,33,36)
InChIKeyTYJKZVKFLBKLDO-UHFFFAOYSA-N
MW566.54 g/mol
LogP4.03
Rot. Bonds8

About N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455310) has the molecular formula C23H22F4N8O3S and a molecular weight of 566.54 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID134455310
Molecular FormulaC23H22F4N8O3S
Molecular Weight566.54 g/mol
Exact Mass566.15
IUPAC NameN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCN(c1cc(-c2cncn2C)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C23H22F4N8O3S/c1-34-10-28-9-16(34)11-4-5-13(15(6-11)35(2)39(3,37)38)29-14-7-17(31-22(36)12-8-23(12,26)27)30-20-18(14)32-21(33-20)19(24)25/h4-7,9-10,12,19H,8H2,1-3H3,(H3,29,30,31,32,33,36)
InChIKeyTYJKZVKFLBKLDO-UHFFFAOYSA-N
XLogP4.03
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455310) is N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CN(c1cc(-c2cncn2C)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is TYJKZVKFLBKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N8O3S/c1-34-10-28-9-16(34)11-4-5-13(15(6-11)35(2)39(3,37)38)29-14-7-17(31-22(36)12-8-23(12,26)27)30-20-18(14)32-21(33-20)19(24)25/h4-7,9-10,12,19H,8H2,1-3H3,(H3,29,30,31,32,33,36).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).